L52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N2 | sing | 1.42Å | 1.34Å | |
| O2 | C19 | doub | 1.21Å | 1.22Å | |
| N2 | C19 | sing | 1.35Å | 1.43Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.57Å | |
| C20 | N3 | sing | 1.47Å | 1.46Å | |
| C18 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C1 | sing | 1.35Å | 1.41Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | trip | 1.17Å | 1.19Å | |
| C9 | C10 | sing | 1.38Å | 1.36Å | |
| C10 | C11 | trip | 1.17Å | 1.19Å | |
| C11 | C12 | sing | 1.43Å | 1.41Å | |
| C17 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N2 | C19 | 114.6° | 120.0° |
| O3 | N2 | H12 | 122.7° | 120.0° |
| N2 | O3 | H13 | 109.5° | 114.0° |
| O2 | C19 | N2 | 119.9° | 120.0° |
| O2 | C19 | C18 | 125.3° | 120.0° |
| N2 | C19 | C18 | 114.9° | 120.0° |
| C19 | N2 | H12 | 122.7° | 120.0° |
| C19 | C18 | C20 | 109.1° | 109.5° |
| C19 | C18 | N1 | 108.4° | 109.4° |
| C19 | C18 | H1 | 108.8° | 109.4° |
| C18 | C20 | N3 | 111.3° | 109.5° |
| C20 | C18 | N1 | 112.3° | 109.5° |
| C20 | C18 | H1 | 108.5° | 109.5° |
| C18 | C20 | H15 | 109.0° | 109.5° |
| C18 | C20 | H14 | 109.0° | 109.5° |
| N3 | C20 | H15 | 109.0° | 109.4° |
| N3 | C20 | H14 | 109.0° | 109.5° |
| C20 | N3 | H16 | 109.5° | 111.0° |
| C20 | N3 | H17 | 109.5° | 111.0° |
| C18 | N1 | C1 | 125.1° | 120.0° |
| N1 | C18 | H1 | 109.8° | 109.5° |
| C18 | N1 | H2 | 117.4° | 120.0° |
| N1 | C1 | O1 | 118.6° | 120.0° |
| N1 | C1 | C2 | 119.8° | 120.0° |
| C1 | N1 | H2 | 117.4° | 120.0° |
| O1 | C1 | C2 | 121.6° | 119.9° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | C7 | 118.8° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | C7 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C2 | C7 | C6 | 119.7° | 120.1° |
| C2 | C7 | H6 | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | C8 | 118.9° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C5 | C8 | 120.9° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.1° |
| C5 | C8 | C9 | 174.2° | 180.0° |
| C8 | C9 | C10 | 176.6° | 180.0° |
| C9 | C10 | C11 | 175.6° | 179.9° |
| C10 | C11 | C12 | 176.1° | 180.0° |
| C11 | C12 | C17 | 121.3° | 120.2° |
| C11 | C12 | C13 | 118.7° | 120.1° |
| C12 | C17 | C16 | 119.7° | 119.8° |
| C17 | C12 | C13 | 120.0° | 119.7° |
| C12 | C17 | H11 | 120.1° | 120.1° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C16 | C17 | H11 | 120.2° | 120.1° |
| C17 | C16 | H10 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.8° | 119.8° |
| C12 | C13 | H7 | 120.1° | 120.1° |
| C16 | C15 | C14 | 120.1° | 120.3° |
| C15 | C16 | H10 | 119.9° | 119.9° |
| C16 | C15 | H9 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| C14 | C13 | H7 | 120.1° | 120.1° |
| C14 | C15 | H9 | 120.0° | 119.8° |
| C15 | C14 | H8 | 119.9° | 119.9° |
| H15 | C20 | H14 | 109.4° | 109.5° |
| H16 | N3 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N2 | C19 | O2 | 6.6° | 0.0° |
| O3 | N2 | C19 | H12 | 180.0° | 180.0° |
| O3 | N2 | C19 | C18 | 172.7° | 179.7° |
| O2 | C19 | N2 | C18 | 179.3° | 179.7° |
| O2 | C19 | C18 | C20 | 56.8° | 120.0° |
| O2 | C19 | C18 | N1 | 65.7° | 0.0° |
| O2 | C19 | N2 | H12 | 173.4° | 180.0° |
| O2 | C19 | C18 | H1 | 174.9° | 120.0° |
| N2 | C19 | C18 | C20 | 122.5° | 60.3° |
| N2 | C19 | C18 | N1 | 115.0° | 179.7° |
| C19 | N2 | O3 | H13 | 3.1° | 180.0° |
| N2 | C19 | C18 | H1 | 4.4° | 59.8° |
| C19 | C18 | C20 | N1 | 120.1° | 120.0° |
| C19 | C18 | C20 | H1 | 118.3° | 120.0° |
| C19 | C18 | C20 | N3 | 171.8° | 175.0° |
| C19 | C18 | N1 | H1 | 118.7° | 119.9° |
| C19 | C18 | N1 | C1 | 79.4° | 155.0° |
| C18 | C19 | N2 | H12 | 7.3° | 0.2° |
| C19 | C18 | C20 | H15 | 67.9° | 55.0° |
| C19 | C18 | C20 | H14 | 51.5° | 65.0° |
| C19 | C18 | N1 | H2 | 100.6° | 25.0° |
| C18 | C20 | N3 | H15 | 120.3° | 120.0° |
| C18 | C20 | N3 | H14 | 120.3° | 120.0° |
| C20 | C18 | N1 | H1 | 120.8° | 120.1° |
| C20 | C18 | N1 | C1 | 160.1° | 85.0° |
| C18 | C20 | H15 | H14 | 119.1° | 120.0° |
| C18 | C20 | N3 | H16 | 180.0° | 180.0° |
| C18 | C20 | N3 | H17 | 60.0° | 56.0° |
| C20 | C18 | N1 | H2 | 19.9° | 95.0° |
| N3 | C20 | C18 | N1 | 68.1° | 55.0° |
| N3 | C20 | C18 | H1 | 53.5° | 65.1° |
| N3 | C20 | H15 | H14 | 119.2° | 120.0° |
| C20 | N3 | H16 | H17 | 120.0° | 124.0° |
| C18 | N1 | C1 | H2 | 180.0° | 180.0° |
| C18 | N1 | C1 | O1 | 1.2° | 0.0° |
| C18 | N1 | C1 | C2 | 179.2° | 180.0° |
| N1 | C18 | C20 | H15 | 52.2° | 65.0° |
| N1 | C18 | C20 | H14 | 171.6° | 175.0° |
| N1 | C1 | O1 | C2 | 179.7° | 180.0° |
| N1 | C1 | C2 | C3 | 44.2° | 0.3° |
| N1 | C1 | C2 | C7 | 139.9° | 180.0° |
| C1 | N1 | C18 | H1 | 39.3° | 35.1° |
| O1 | C1 | C2 | C3 | 136.2° | 179.7° |
| O1 | C1 | C2 | C7 | 39.7° | 0.0° |
| O1 | C1 | N1 | H2 | 178.8° | 180.0° |
| C1 | C2 | C3 | C7 | 175.9° | 179.7° |
| C1 | C2 | C3 | C4 | 173.1° | 179.8° |
| C1 | C2 | C7 | C6 | 174.3° | 180.0° |
| C2 | C1 | N1 | H2 | 0.9° | 0.0° |
| C1 | C2 | C7 | H6 | 5.7° | 0.0° |
| C1 | C2 | C3 | H3 | 6.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.0° | 0.4° |
| C3 | C2 | C7 | C6 | 1.6° | 0.3° |
| C3 | C2 | C7 | H6 | 178.4° | 179.8° |
| C2 | C3 | C4 | H4 | 179.0° | 179.7° |
| C4 | C3 | C2 | C7 | 2.8° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C3 | C4 | C5 | C8 | 174.4° | 179.8° |
| C2 | C7 | C6 | H6 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 1.3° | 0.0° |
| C2 | C7 | C6 | H5 | 178.8° | 179.9° |
| C7 | C2 | C3 | H3 | 177.2° | 179.7° |
| C4 | C5 | C6 | C7 | 3.0° | 0.0° |
| C4 | C5 | C6 | C8 | 176.2° | 180.0° |
| C4 | C5 | C8 | C9 | 7.8° | 11.0° |
| C4 | C5 | C6 | H5 | 177.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.0° | 179.8° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C8 | 173.2° | 180.0° |
| C6 | C5 | C8 | C9 | 168.5° | 169.0° |
| C5 | C6 | C7 | H6 | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 178.1° | 180.0° |
| C5 | C8 | C9 | C10 | 178.3° | 26.5° |
| C8 | C5 | C6 | H5 | 6.8° | 0.1° |
| C8 | C5 | C4 | H4 | 5.6° | 0.0° |
| C8 | C9 | C10 | C11 | 6.9° | 129.9° |
| C9 | C10 | C11 | C12 | 5.8° | 148.9° |
| C10 | C11 | C12 | C17 | 174.8° | 61.1° |
| C10 | C11 | C12 | C13 | 4.9° | 118.6° |
| C11 | C12 | C17 | C13 | 179.7° | 179.7° |
| C11 | C12 | C17 | C16 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.6° | 179.8° |
| C11 | C12 | C17 | H11 | 0.5° | 0.1° |
| C11 | C12 | C13 | H7 | 0.5° | 0.1° |
| C12 | C17 | C16 | H11 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.6° |
| C12 | C17 | C16 | H10 | 179.9° | 179.9° |
| C17 | C12 | C13 | H7 | 179.9° | 179.7° |
| C16 | C17 | C12 | C13 | 0.2° | 0.3° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.5° |
| C13 | C12 | C17 | H11 | 179.8° | 179.8° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H11 | 179.9° | 179.9° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 179.8° |
| C13 | C14 | C15 | H9 | 179.9° | 179.8° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 179.8° |
| H12 | N2 | O3 | H13 | 176.9° | 0.0° |
| H1 | C18 | C20 | H15 | 173.8° | 175.0° |
| H1 | C18 | C20 | H14 | 66.8° | 54.9° |
| H1 | C18 | N1 | H2 | 140.7° | 144.9° |
| H15 | C20 | N3 | H16 | 59.7° | 60.0° |
| H15 | C20 | N3 | H17 | 179.7° | 176.0° |
| H14 | C20 | N3 | H16 | 59.7° | 60.0° |
| H14 | C20 | N3 | H17 | 60.3° | 64.0° |
| H6 | C7 | C6 | H5 | 1.3° | 0.0° |
| H4 | C4 | C3 | H3 | 1.0° | 0.1° |
| H11 | C17 | C16 | H10 | 0.1° | 0.0° |
| H10 | C16 | C15 | H9 | 0.0° | 0.0° |
| H9 | C15 | C14 | H8 | 0.1° | 0.0° |
| H8 | C14 | C13 | H7 | 0.0° | 0.0° |
